5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole

C12H12BrClN2O2 — CID 106818575

IUPAC5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCCC(Br)c1nc(-c2ccc(Cl)cc2OC)no1
InChIInChI=1S/C12H12BrClN2O2/c1-3-9(13)12-15-11(16-18-12)8-5-4-7(14)6-10(8)17-2/h4-6,9H,3H2,1-2H3
InChIKeySTBKFZLRUYKWHS-UHFFFAOYSA-N
MW331.60 g/mol
LogP4.24
Rot. Bonds4

About 5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole

5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 106818575) has the molecular formula C12H12BrClN2O2 and a molecular weight of 331.60 g/mol. Its IUPAC name is 5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID106818575
Molecular FormulaC12H12BrClN2O2
Molecular Weight331.60 g/mol
Exact Mass329.98
IUPAC Name5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCCC(Br)c1nc(-c2ccc(Cl)cc2OC)no1
InChIInChI=1S/C12H12BrClN2O2/c1-3-9(13)12-15-11(16-18-12)8-5-4-7(14)6-10(8)17-2/h4-6,9H,3H2,1-2H3
InChIKeySTBKFZLRUYKWHS-UHFFFAOYSA-N
XLogP4.24
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145196
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 106818844
N-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 106818714
3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole
CID 107915033
2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 106818696
2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 106819882
2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 106818875
ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 106818962
(1S,2S)-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 106789684
5-(diethoxymethyl)-3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole
CID 106793354
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106793358
5-(azetidin-3-ylmethyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818688

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole (CID 106818575) is 5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole is CCC(Br)c1nc(-c2ccc(Cl)cc2OC)no1.
What is the InChIKey of 5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is STBKFZLRUYKWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2/c1-3-9(13)12-15-11(16-18-12)8-5-4-7(14)6-10(8)17-2/h4-6,9H,3H2,1-2H3.
What are the key properties of 5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole?
5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 331.60 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 106818575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).